(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole

C29H22ClN5O — CID 169216406

IUPAC(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESClc1ccc2c(c1)-c1c(cnn1Cc1ccccc1)Cc1c(C3=N[C@H](c4ccccc4)CO3)ncn1-2
InChIInChI=1S/C29H22ClN5O/c30-22-11-12-25-23(14-22)28-21(15-32-35(28)16-19-7-3-1-4-8-19)13-26-27(31-18-34(25)26)29-33-24(17-36-29)20-9-5-2-6-10-20/h1-12,14-15,18,24H,13,16-17H2/t24-/m0/s1
InChIKeyDFLGVPLKHNOCQT-DEOSSOPVSA-N
MW491.98 g/mol
LogP5.86
Rot. Bonds4

About (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole

(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 169216406) has the molecular formula C29H22ClN5O and a molecular weight of 491.98 g/mol. Its IUPAC name is (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
PubChem CID169216406
Molecular FormulaC29H22ClN5O
Molecular Weight491.98 g/mol
Exact Mass491.15
IUPAC Name(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole
SMILESClc1ccc2c(c1)-c1c(cnn1Cc1ccccc1)Cc1c(C3=N[C@H](c4ccccc4)CO3)ncn1-2
InChIInChI=1S/C29H22ClN5O/c30-22-11-12-25-23(14-22)28-21(15-32-35(28)16-19-7-3-1-4-8-19)13-26-27(31-18-34(25)26)29-33-24(17-36-29)20-9-5-2-6-10-20/h1-12,14-15,18,24H,13,16-17H2/t24-/m0/s1
InChIKeyDFLGVPLKHNOCQT-DEOSSOPVSA-N
XLogP5.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole (CID 169216406) is (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole is Clc1ccc2c(c1)-c1c(cnn1Cc1ccccc1)Cc1c(C3=N[C@H](c4ccccc4)CO3)ncn1-2.
What is the InChIKey of (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole?
The InChIKey is DFLGVPLKHNOCQT-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H22ClN5O/c30-22-11-12-25-23(14-22)28-21(15-32-35(28)16-19-7-3-1-4-8-19)13-26-27(31-18-34(25)26)29-33-24(17-36-29)20-9-5-2-6-10-20/h1-12,14-15,18,24H,13,16-17H2/t24-/m0/s1.
What are the key properties of (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole?
(4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 491.98 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(11-benzyl-15-chloro-2,4,10,11-tetrazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8(12),9,14,16-heptaen-5-yl)-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 169216406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).