(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide

C25H20ClF2N3O4 — CID 155145713

IUPAC(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]2CCCc2ccccc21
InChIInChI=1S/C25H20ClF2N3O4/c26-19-17(27)9-8-14(20(19)28)10-29-24(34)16-12-30-15-6-3-5-13-4-1-2-7-18(13)31(11-15)25(35)21(30)23(33)22(16)32/h1-2,4,7-9,12,15,33H,3,5-6,10-11H2,(H,29,34)/t15-/m1/s1
InChIKeyQYLGQNAACAEQSI-OAHLLOKOSA-N
MW499.90 g/mol
LogP3.95
Rot. Bonds3

About (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide

(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide (PubChem CID 155145713) has the molecular formula C25H20ClF2N3O4 and a molecular weight of 499.90 g/mol. Its IUPAC name is (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide.

Molecular Properties

Compound Name(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide
PubChem CID155145713
Molecular FormulaC25H20ClF2N3O4
Molecular Weight499.90 g/mol
Exact Mass499.11
IUPAC Name(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]2CCCc2ccccc21
InChIInChI=1S/C25H20ClF2N3O4/c26-19-17(27)9-8-14(20(19)28)10-29-24(34)16-12-30-15-6-3-5-13-4-1-2-7-18(13)31(11-15)25(35)21(30)23(33)22(16)32/h1-2,4,7-9,12,15,33H,3,5-6,10-11H2,(H,29,34)/t15-/m1/s1
InChIKeyQYLGQNAACAEQSI-OAHLLOKOSA-N
XLogP3.95
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide with MolForge

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Related Compounds

(10R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-fluoro-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155155369
(1S)-6-hydroxy-5,8-dioxo-N-[(2,3,4-trifluorophenyl)methyl]-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155146101
5-chloro-N-[(2,6-difluoro-4-methylphenyl)methyl]-15-hydroxy-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 158936992
(1R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-13,13-difluoro-6-hydroxy-5,8-dioxo-2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-4-carboxamide
CID 155145776
15-butoxy-N-[(2,4-difluorophenyl)methyl]-14,17-dioxo-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2,4,6,12,15-pentaene-13-carboxamide
CID 155622814
4-fluoro-15-hydroxy-14,17-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-1,11-diazatetracyclo[8.7.1.02,7.011,16]octadeca-2(7),3,5,12,15-pentaene-13-carboxamide
CID 155155562
(1S,11R,12R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-5-hydroxy-3,6-dioxo-2,9-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4,7-diene-7-carboxamide
CID 90311709
(3S,10R,18R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-3-ethenyl-15-hydroxy-14,17-dioxo-4-oxa-1,11-diazatetracyclo[8.7.1.05,18.011,16]octadeca-12,15-diene-13-carboxamide
CID 138527566
(9R,11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-4-hydroxy-9-(methoxymethyl)-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 122597309
(1R,10S)-N-[(3-chloro-2,4-difluorophenyl)methyl]-9-ethyl-6-hydroxy-5,8-dioxo-12-oxa-2,9-diazatricyclo[8.5.0.02,7]pentadeca-3,6-diene-4-carboxamide
CID 129094872
(1S,10R,13R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-6-hydroxy-10-methyl-5,8-dioxo-12-oxa-2,9-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-3,6-diene-4-carboxamide
CID 129065896
N-[(3-chloro-2,4-difluorophenyl)methyl]-11-hydroxy-9,12-dioxo-5-oxa-1,8-diazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-13-carboxamide
CID 163726622

Frequently Asked Questions

What is the IUPAC name of (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide?
The IUPAC name of (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide (CID 155145713) is (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide.
What is the SMILES notation for (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide?
The canonical SMILES for (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide is O=C(NCc1ccc(F)c(Cl)c1F)c1cn2c(c(O)c1=O)C(=O)N1C[C@H]2CCCc2ccccc21.
What is the InChIKey of (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide?
The InChIKey is QYLGQNAACAEQSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H20ClF2N3O4/c26-19-17(27)9-8-14(20(19)28)10-29-24(34)16-12-30-15-6-3-5-13-4-1-2-7-18(13)31(11-15)25(35)21(30)23(33)22(16)32/h1-2,4,7-9,12,15,33H,3,5-6,10-11H2,(H,29,34)/t15-/m1/s1.
What are the key properties of (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide?
(11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide has a molecular weight of 499.90 g/mol, XLogP of 3.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (11R)-N-[(3-chloro-2,4-difluorophenyl)methyl]-16-hydroxy-15,18-dioxo-1,12-diazatetracyclo[9.7.1.02,7.012,17]nonadeca-2,4,6,13,16-pentaene-14-carboxamide is sourced from PubChem (CID 155145713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).