(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine

C30H34FN3O2 — CID 10096967

IUPAC(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C30H34FN3O2/c1-35-23-10-9-19-15-24-30(32-13-4-12-31)16-21-20-5-2-3-6-22(20)33-26(21)28-29(30,25(19)27(23)36-28)11-14-34(24)17-18-7-8-18/h2-3,5-6,9-10,18,24,28,32-33H,4,7-8,11-17H2,1H3/t24?,28-,29-,30+/m0/s1
InChIKeyWSLMJRMDWOYIDB-JYBLDVITSA-N
MW487.62 g/mol
LogP4.83
Rot. Bonds7

About (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine

(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine (PubChem CID 10096967) has the molecular formula C30H34FN3O2 and a molecular weight of 487.62 g/mol. Its IUPAC name is (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine.

Molecular Properties

Compound Name(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
PubChem CID10096967
Molecular FormulaC30H34FN3O2
Molecular Weight487.62 g/mol
Exact Mass487.26
IUPAC Name(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine
SMILESCOc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)C(C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C30H34FN3O2/c1-35-23-10-9-19-15-24-30(32-13-4-12-31)16-21-20-5-2-3-6-22(20)33-26(21)28-29(30,25(19)27(23)36-28)11-14-34(24)17-18-7-8-18/h2-3,5-6,9-10,18,24,28,32-33H,4,7-8,11-17H2,1H3/t24?,28-,29-,30+/m0/s1
InChIKeyWSLMJRMDWOYIDB-JYBLDVITSA-N
XLogP4.83
TPSA49.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine with MolForge

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Related Compounds

(1S,2S,13R,21R)-22-(2-fluoroethyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 122633379
N,N'-bis[4-(2-methoxyanilino)butyl]hexane-1,6-diamine;(2S,13R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 163858489
22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 56664760
(21S)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 3034754
(13R,21R)-22-(cyclopropylmethyl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaene-2,16-diol
CID 130292268
(1S,25R)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8,10,12,19,21,23(29)-nonaen-2-ol
CID 54268759
(1S,2S,13S,21R)-22-(cyclopropylmethyl)-16-(furan-2-yl)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 46877698
(1S,2S,7S,8S,12R,20R,24R,32R)-33-(cyclopropylmethyl)-27-methoxy-11-methyl-19,25-dioxa-11,22,33-triazaundecacyclo[24.9.1.18,14.01,24.02,32.04,23.05,21.07,12.08,20.030,36.018,37]heptatriaconta-4(23),5(21),14(37),15,17,26,28,30(36)-octaene-2,7,17-triol
CID 10508302
(1S,22S)-23-(cyclopropylmethyl)-5,17-dimethoxy-15-oxa-12,23-diazaheptacyclo[14.9.1.01,14.02,22.04,13.06,11.020,26]hexacosa-4,6,8,10,12,16,18,20(26)-octaen-2-ol
CID 59930070
(1S,2S,17R,25S)-26-(cyclopropylmethyl)-20-methoxy-18-oxa-15,26-diazaoctacyclo[17.9.1.01,17.02,25.04,16.05,14.08,13.023,29]nonacosa-4(16),5(14),6,8(13),19,21,23(29)-heptaen-2-ol;methanesulfonic acid
CID 42608526
[22-(cyclopropylmethyl)-2-hydroxy-8-methylsulfanyl-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaen-16-yl] acetate
CID 20687033
(1S,2S,15R,23R)-24-(cyclopropylmethyl)-18-methoxy-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaen-2-ol
CID 24949685

Frequently Asked Questions

What is the IUPAC name of (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine?
The IUPAC name of (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine (CID 10096967) is (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine.
What is the SMILES notation for (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine?
The canonical SMILES for (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine is COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(NCCCF)C(C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine?
The InChIKey is WSLMJRMDWOYIDB-JYBLDVITSA-N. The full InChI is InChI=1S/C30H34FN3O2/c1-35-23-10-9-19-15-24-30(32-13-4-12-31)16-21-20-5-2-3-6-22(20)33-26(21)28-29(30,25(19)27(23)36-28)11-14-34(24)17-18-7-8-18/h2-3,5-6,9-10,18,24,28,32-33H,4,7-8,11-17H2,1H3/t24?,28-,29-,30+/m0/s1.
What are the key properties of (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine?
(1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine has a molecular weight of 487.62 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,13R)-22-(cyclopropylmethyl)-N-(3-fluoropropyl)-16-methoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-amine is sourced from PubChem (CID 10096967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).