(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene

C23H16Br2N2O2 — CID 163777513

IUPAC(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
SMILESCO[C@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c(Br)c(Br)c4c5ccccc5n2c4c31
InChIInChI=1S/C23H16Br2N2O2/c1-28-15-10-16-26-13-8-4-2-6-11(13)17-19(24)20(25)18-12-7-3-5-9-14(12)27(23(15)29-16)22(18)21(17)26/h2-9,15-16,23H,10H2,1H3/t15-,16-,23+/m0/s1
InChIKeyMLTAQKUAGYPZKW-PBPSECFOSA-N
MW512.20 g/mol
LogP6.87
Rot. Bonds1

About (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene

(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene (PubChem CID 163777513) has the molecular formula C23H16Br2N2O2 and a molecular weight of 512.20 g/mol. Its IUPAC name is (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene.

Molecular Properties

Compound Name(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
PubChem CID163777513
Molecular FormulaC23H16Br2N2O2
Molecular Weight512.20 g/mol
Exact Mass509.96
IUPAC Name(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
SMILESCO[C@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c(Br)c(Br)c4c5ccccc5n2c4c31
InChIInChI=1S/C23H16Br2N2O2/c1-28-15-10-16-26-13-8-4-2-6-11(13)17-19(24)20(25)18-12-7-3-5-9-14(12)27(23(15)29-16)22(18)21(17)26/h2-9,15-16,23H,10H2,1H3/t15-,16-,23+/m0/s1
InChIKeyMLTAQKUAGYPZKW-PBPSECFOSA-N
XLogP6.87
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.20
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene with MolForge

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Related Compounds

(2S,3R,4S,6R)-3,4-dihydroxy-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 162970354
3-methoxy-4-(N-methylanilino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 155736991
N-[(2S,3R,4R)-3-methoxy-16-oxo-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-N-methylbenzamide
CID 163574502
4-[[(3R,4R,6R)-3-methoxy-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-4-oxobutanoic acid
CID 142378898
28-oxa-14,19-diazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-3,5-dione
CID 148731242
9-(5-carbazol-9-yl-3,6-dimethyl-1,4-dioxan-2-yl)carbazole
CID 4919768
25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene
CID 85282088
(2S,3R,4S,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4R,6R)-3,4-dihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione;(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-2-methyl-29-oxa-1,7-diazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaene-16,18-dione
CID 157218346
(2S,3S,4S,6R)-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 59050372
(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-2,4-dimethyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 143163480
(2R,6S)-4-[ethyl(methyl)amino]-3-methoxy-2-methyl-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 10005937
4-bromo-1-methoxy-9-methylcarbazole
CID 171449091

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The IUPAC name of (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene (CID 163777513) is (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene.
What is the SMILES notation for (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The canonical SMILES for (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene is CO[C@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c(Br)c(Br)c4c5ccccc5n2c4c31.
What is the InChIKey of (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
The InChIKey is MLTAQKUAGYPZKW-PBPSECFOSA-N. The full InChI is InChI=1S/C23H16Br2N2O2/c1-28-15-10-16-26-13-8-4-2-6-11(13)17-19(24)20(25)18-12-7-3-5-9-14(12)27(23(15)29-16)22(18)21(17)26/h2-9,15-16,23H,10H2,1H3/t15-,16-,23+/m0/s1.
What are the key properties of (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene?
(2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene has a molecular weight of 512.20 g/mol, XLogP of 6.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-14,15-dibromo-3-methoxy-25-oxa-1,6-diazaheptacyclo[11.9.2.12,5.06,24.07,12.016,23.017,22]pentacosa-7,9,11,13(24),14,16(23),17,19,21-nonaene is sourced from PubChem (CID 163777513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).