(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C31H32FN5O4 — CID 166871395

IUPAC(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCOc1cccc(F)c1COc1ccc2cc1COCC[C@H](C)CNC(=O)c1ccc(c(N)c1)-c1ccnc(n1)N2
InChIInChI=1S/C31H32FN5O4/c1-19-11-13-40-17-21-14-22(7-9-28(21)41-18-24-25(32)4-3-5-29(24)39-2)36-31-34-12-10-27(37-31)23-8-6-20(15-26(23)33)30(38)35-16-19/h3-10,12,14-15,19H,11,13,16-18,33H2,1-2H3,(H,35,38)(H,34,36,37)/t19-/m0/s1
InChIKeyOYWXVOWWCCQUAL-IBGZPJMESA-N
MW557.63 g/mol
LogP5.48
Rot. Bonds4

About (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 166871395) has the molecular formula C31H32FN5O4 and a molecular weight of 557.63 g/mol. Its IUPAC name is (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

Compound Name(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
PubChem CID166871395
Molecular FormulaC31H32FN5O4
Molecular Weight557.63 g/mol
Exact Mass557.24
IUPAC Name(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
SMILESCOc1cccc(F)c1COc1ccc2cc1COCC[C@H](C)CNC(=O)c1ccc(c(N)c1)-c1ccnc(n1)N2
InChIInChI=1S/C31H32FN5O4/c1-19-11-13-40-17-21-14-22(7-9-28(21)41-18-24-25(32)4-3-5-29(24)39-2)36-31-34-12-10-27(37-31)23-8-6-20(15-26(23)33)30(38)35-16-19/h3-10,12,14-15,19H,11,13,16-18,33H2,1-2H3,(H,35,38)(H,34,36,37)/t19-/m0/s1
InChIKeyOYWXVOWWCCQUAL-IBGZPJMESA-N
XLogP5.48
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one with MolForge

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Related Compounds

23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871845
23-amino-11-ethoxy-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170002175
23-amino-11-cyclopropyloxy-16-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871455
23-amino-11-[(2-chloro-4-fluoro-6-methoxyphenyl)methoxy]-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 170003454
16-methyl-23-nitro-11-(oxan-3-yloxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 170004454
24-amino-11-fluoro-14-oxa-5,7,19,23,27-pentazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,21(25),22-nonaen-20-one
CID 170002905
11-morpholin-4-yl-23-(trifluoromethoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
CID 166871917
11-cyclopentyloxy-23-fluoro-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 166871565
2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]acetic acid
CID 167713265
(16E)-22-fluoro-11-(2-pyrrolidin-1-ylethoxy)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8(26),9,11,16,21,23-decaene
CID 16750290
23-fluoro-11-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-ol
CID 170004028
21-methoxy-14,19-dioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8,10,12(25),16,20,22-decaene
CID 73321225

Frequently Asked Questions

What is the IUPAC name of (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The IUPAC name of (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 166871395) is (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.
What is the SMILES notation for (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The canonical SMILES for (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is COc1cccc(F)c1COc1ccc2cc1COCC[C@H](C)CNC(=O)c1ccc(c(N)c1)-c1ccnc(n1)N2.
What is the InChIKey of (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
The InChIKey is OYWXVOWWCCQUAL-IBGZPJMESA-N. The full InChI is InChI=1S/C31H32FN5O4/c1-19-11-13-40-17-21-14-22(7-9-28(21)41-18-24-25(32)4-3-5-29(24)39-2)36-31-34-12-10-27(37-31)23-8-6-20(15-26(23)33)30(38)35-16-19/h3-10,12,14-15,19H,11,13,16-18,33H2,1-2H3,(H,35,38)(H,34,36,37)/t19-/m0/s1.
What are the key properties of (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?
(17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 557.63 g/mol, XLogP of 5.48, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (17S)-23-amino-11-[(2-fluoro-6-methoxyphenyl)methoxy]-17-methyl-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 166871395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).