(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

C31H39FN8O4 — CID 137335183

IUPAC(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccncc1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C31H39FN8O4/c1-20(2)28-29-35-21(3)38-40(29)19-27(42)34-13-8-16-39(31(44)23-12-14-33-18-24(23)32)15-7-11-26(41)36-25(30(43)37-28)17-22-9-5-4-6-10-22/h4-6,9-10,12,14,18,20,25,28H,7-8,11,13,15-17,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43)/t25-,28+/m1/s1
InChIKeySXKDCHPHGXKYPU-NAKRPHOHSA-N
MW606.70 g/mol
LogP2.10
Rot. Bonds4

About (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione

(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (PubChem CID 137335183) has the molecular formula C31H39FN8O4 and a molecular weight of 606.70 g/mol. Its IUPAC name is (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.

Molecular Properties

Compound Name(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
PubChem CID137335183
Molecular FormulaC31H39FN8O4
Molecular Weight606.70 g/mol
Exact Mass606.31
IUPAC Name(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione
SMILESCc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccncc1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C
InChIInChI=1S/C31H39FN8O4/c1-20(2)28-29-35-21(3)38-40(29)19-27(42)34-13-8-16-39(31(44)23-12-14-33-18-24(23)32)15-7-11-26(41)36-25(30(43)37-28)17-22-9-5-4-6-10-22/h4-6,9-10,12,14,18,20,25,28H,7-8,11,13,15-17,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43)/t25-,28+/m1/s1
InChIKeySXKDCHPHGXKYPU-NAKRPHOHSA-N
XLogP2.10
TPSA151.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.70
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The IUPAC name of (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione (CID 137335183) is (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione.
What is the SMILES notation for (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The canonical SMILES for (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is Cc1nc2n(n1)CC(=O)NCCCN(C(=O)c1ccncc1F)CCCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]2C(C)C.
What is the InChIKey of (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
The InChIKey is SXKDCHPHGXKYPU-NAKRPHOHSA-N. The full InChI is InChI=1S/C31H39FN8O4/c1-20(2)28-29-35-21(3)38-40(29)19-27(42)34-13-8-16-39(31(44)23-12-14-33-18-24(23)32)15-7-11-26(41)36-25(30(43)37-28)17-22-9-5-4-6-10-22/h4-6,9-10,12,14,18,20,25,28H,7-8,11,13,15-17,19H2,1-3H3,(H,34,42)(H,36,41)(H,37,43)/t25-,28+/m1/s1.
What are the key properties of (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione?
(14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione has a molecular weight of 606.70 g/mol, XLogP of 2.10, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (14R,17S)-14-benzyl-8-(3-fluoropyridine-4-carbonyl)-20-methyl-17-propan-2-yl-1,4,8,13,16,19,21-heptazabicyclo[16.3.0]henicosa-18,20-diene-3,12,15-trione is sourced from PubChem (CID 137335183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).