pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

C23H25BrN2O4 — CID 68674057

IUPACpentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCCC(CC)OC(=O)N[C@@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C23H25BrN2O4/c1-3-15(4-2)29-23(28)25-17-10-12-21(27)26-18-13-14(24)9-11-20(18)30-19-8-6-5-7-16(19)22(17)26/h5-9,11,13,15,17,22H,3-4,10,12H2,1-2H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyFWWANMJBYQLKSJ-VGSWGCGISA-N
MW473.37 g/mol
LogP5.71
Rot. Bonds4

About pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate

pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (PubChem CID 68674057) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.

Molecular Properties

Compound Namepentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
PubChem CID68674057
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Namepentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
SMILESCCC(CC)OC(=O)N[C@@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12
InChIInChI=1S/C23H25BrN2O4/c1-3-15(4-2)29-23(28)25-17-10-12-21(27)26-18-13-14(24)9-11-20(18)30-19-8-6-5-7-16(19)22(17)26/h5-9,11,13,15,17,22H,3-4,10,12H2,1-2H3,(H,25,28)/t17-,22+/m1/s1
InChIKeyFWWANMJBYQLKSJ-VGSWGCGISA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate with MolForge

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Related Compounds

pentan-3-yl N-[(6S,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68676105
pentan-3-yl N-[(6R,7S)-19-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68676106
(6S,7R)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene-6-carboxylic acid
CID 68676506
N-[(6R,7S)-18-bromo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537740
chloromethyl N-[(6R,7S)-18-chloro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 68674076
methyl N-[(5S,6R,7S)-18-chloro-5-methyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate
CID 91153753
N-[(6S,7S)-18-acetyl-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]-2,2,2-trifluoroacetamide
CID 87537322
2-(5-bromo-2-methoxyanilino)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 86826326
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(3,4-dihydro-2H-chromen-4-yl)acetamide
CID 55687411
3-bromo-5-methoxybenzo[b][1,4]benzoxazepin-6-one
CID 177442035
2-bromo-9-methyl-9H-xanthene
CID 102170918
propan-2-yl N-(18-chloro-12-fluoro-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-6-yl)carbamate
CID 68675555

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The IUPAC name of pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate (CID 68674057) is pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate.
What is the SMILES notation for pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The canonical SMILES for pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is CCC(CC)OC(=O)N[C@@H]1CCC(=O)N2c3cc(Br)ccc3Oc3ccccc3[C@@H]12.
What is the InChIKey of pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
The InChIKey is FWWANMJBYQLKSJ-VGSWGCGISA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-3-15(4-2)29-23(28)25-17-10-12-21(27)26-18-13-14(24)9-11-20(18)30-19-8-6-5-7-16(19)22(17)26/h5-9,11,13,15,17,22H,3-4,10,12H2,1-2H3,(H,25,28)/t17-,22+/m1/s1.
What are the key properties of pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate?
pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate has a molecular weight of 473.37 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl N-[(6R,7S)-18-bromo-3-oxo-14-oxa-2-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-6-yl]carbamate is sourced from PubChem (CID 68674057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).