(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

C22H21ClFN3O5 — CID 174224725

IUPAC(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
SMILESCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O
InChIInChI=1S/C22H21ClFN3O5/c1-31-19-17-21(30)26-8-3-9-32-22(26)14-7-6-13(27(14)17)15(18(19)28)20(29)25-10-11-4-2-5-12(23)16(11)24/h2,4-5,14,22H,3,6-10H2,1H3,(H,25,29)/t14-,22+/m1/s1
InChIKeyFBKZHXRHOKTKTD-PEBXRYMYSA-N
MW461.88 g/mol
LogP2.27
Rot. Bonds4

About (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

(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 (PubChem CID 174224725) has the molecular formula C22H21ClFN3O5 and a molecular weight of 461.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174224725
Molecular FormulaC22H21ClFN3O5
Molecular Weight461.88 g/mol
Exact Mass461.12
IUPAC Name(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
SMILESCOc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O
InChIInChI=1S/C22H21ClFN3O5/c1-31-19-17-21(30)26-8-3-9-32-22(26)14-7-6-13(27(14)17)15(18(19)28)20(29)25-10-11-4-2-5-12(23)16(11)24/h2,4-5,14,22H,3,6-10H2,1H3,(H,25,29)/t14-,22+/m1/s1
InChIKeyFBKZHXRHOKTKTD-PEBXRYMYSA-N
XLogP2.27
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.88
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1c2n3c(c(C(=O)NCc4cccc(Cl)c4F)c1=O)CC[C@@H]3[C@@H]1OCCCN1C2=O.
What is the InChIKey of (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?
The InChIKey is FBKZHXRHOKTKTD-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H21ClFN3O5/c1-31-19-17-21(30)26-8-3-9-32-22(26)14-7-6-13(27(14)17)15(18(19)28)20(29)25-10-11-4-2-5-12(23)16(11)24/h2,4-5,14,22H,3,6-10H2,1H3,(H,25,29)/t14-,22+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 461.88 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 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-methoxy-8,11-dioxo-3-oxa-7,16-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-9,12-diene-12-carboxamide is sourced from PubChem (CID 174224725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).