(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide

C21H21ClFN3O5 — CID 155468381

IUPAC(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)C1=C2CC[C@@H]3[C@@H]4OCCCN4C(=O)C(=C(O)C1O)N23
InChIInChI=1S/C21H21ClFN3O5/c22-11-4-1-3-10(15(11)23)9-24-19(29)14-12-5-6-13-21-25(7-2-8-31-21)20(30)16(26(12)13)18(28)17(14)27/h1,3-4,13,17,21,27-28H,2,5-9H2,(H,24,29)/t13-,17?,21+/m1/s1
InChIKeyDTMCXRVBOJVFRU-KVCBOLPTSA-N
MW449.87 g/mol
LogP1.55
Rot. Bonds3

About (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide

(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide (PubChem CID 155468381) has the molecular formula C21H21ClFN3O5 and a molecular weight of 449.87 g/mol. Its IUPAC name is (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide.

Molecular Properties

Compound Name(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
PubChem CID155468381
Molecular FormulaC21H21ClFN3O5
Molecular Weight449.87 g/mol
Exact Mass449.12
IUPAC Name(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
SMILESO=C(NCc1cccc(Cl)c1F)C1=C2CC[C@@H]3[C@@H]4OCCCN4C(=O)C(=C(O)C1O)N23
InChIInChI=1S/C21H21ClFN3O5/c22-11-4-1-3-10(15(11)23)9-24-19(29)14-12-5-6-13-21-25(7-2-8-31-21)20(30)16(26(12)13)18(28)17(14)27/h1,3-4,13,17,21,27-28H,2,5-9H2,(H,24,29)/t13-,17?,21+/m1/s1
InChIKeyDTMCXRVBOJVFRU-KVCBOLPTSA-N
XLogP1.55
TPSA102.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.87
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10-methoxy-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide
CID 174224725
[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;hydrochloride
CID 169274913
[(1R,2S)-12-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-dien-10-yl]oxymethyl 3-(dimethylamino)propyl carbonate;2,2,2-trifluoroacetic acid
CID 175758543
(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-5,7-dihydroxy-4a-methyl-6-oxo-2,3,4,7,11,11a-hexahydropyrano[3,2-b]quinolizine-8-carboxamide
CID 134218240
(4R)-N-[(3-chloro-2-fluorophenyl)methyl]-11-hydroxy-9,12-dioxo-3-oxa-8,17-diazapentacyclo[8.6.1.14,7.02,8.014,17]octadeca-10,13-diene-13-carboxamide
CID 146182489
(4aR,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aR,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aS)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide;(4aS,11aR)-N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-4a-methyl-5,7-dioxo-3,4,11,11a-tetrahydro-2H-pyrano[3,2-b]quinolizine-8-carboxamide
CID 158598776
N-[(3-chloro-2-fluorophenyl)methyl]-6-hydroxy-5,8-dioxo-12-oxa-1,2,9-triazatricyclo[7.5.1.02,7]pentadeca-3,6-diene-4-carboxamide
CID 139427034
(2R)-N-[(3-chloro-2-fluorophenyl)methyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 129395726
N-[(3-chloro-2-fluorophenyl)methyl]-2-(cyclobutylmethylamino)acetamide
CID 130299685
3-chloro-2-fluoro-N-[(2-hydroxyphenyl)methyl]benzamide
CID 115703996
(2S)-N-[(3-chloro-2-fluorophenyl)methyl]-1-ethylpyrrolidine-2-carboxamide
CID 131911519
(2'R,4R)-N-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-2'-(hydroxymethyl)-2-methyl-1,8-dioxospiro[3H-pyrido[1,2-a]pyrazine-4,1'-cyclopropane]-7-carboxamide
CID 90312442

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?
The IUPAC name of (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide (CID 155468381) is (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide.
What is the SMILES notation for (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?
The canonical SMILES for (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide is O=C(NCc1cccc(Cl)c1F)C1=C2CC[C@@H]3[C@@H]4OCCCN4C(=O)C(=C(O)C1O)N23.
What is the InChIKey of (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?
The InChIKey is DTMCXRVBOJVFRU-KVCBOLPTSA-N. The full InChI is InChI=1S/C21H21ClFN3O5/c22-11-4-1-3-10(15(11)23)9-24-19(29)14-12-5-6-13-21-25(7-2-8-31-21)20(30)16(26(12)13)18(28)17(14)27/h1,3-4,13,17,21,27-28H,2,5-9H2,(H,24,29)/t13-,17?,21+/m1/s1.
What are the key properties of (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide?
(1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide has a molecular weight of 449.87 g/mol, XLogP of 1.55, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[(3-chloro-2-fluorophenyl)methyl]-10,11-dihydroxy-8-oxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide is sourced from PubChem (CID 155468381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).